5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 860938
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: c1(n(c2c(C(=O)NCCN3CCOCC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCN1CCOCC1)c1ccccc1F
• InChI: InChI=1S/C24H28FN5O3/c1-3-30-22-19(24(32)26-8-9-29-10-12-33-13-11-29)14-17(27-16(2)31)15-21(22)28-23(30)18-6-4-5-7-20(18)25/h4-7,14-15H,3,8-13H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: JGIBMRXRBAZSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[2-(4-morpholinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.550427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.411938
• LogD (pH = 7.4): 2.0981526
• Log P: 2.119631
• 摩尔折射率: 135.8635 cm^3
• 极化性: 48.431637 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.51
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6